Workshop II: Optimization, Search and Graph-Theoretical Algorithms for Chemical Compound Space

Part of the Long Program Navigating Chemical Compound Space for Materials and Bio Design
April 11 - 15, 2011

Schedule

All times in this Schedule are Pacific Time (PT)

Monday, April 11, 2011

Morning Session
8:00 - 9:00 Check-In/Breakfast (Hosted by IPAM)
9:00 - 9:50
Jean-Loup Faulon (Université d'Évry-Val d'Essonne)

Local Enumeration of the Chemical Space with Circular Fingerprints
PDF Presentation
10:00 - 10:15 Break
10:15 - 11:05
John Irwin (University of California, San Francisco (UCSF))

Predicting Off-targets for Approved Drugs
PDF Presentation
11:15 - 11:30 Break
11:30 - 12:20
Jack Snoeyink (University of North Carolina)

Scientific Benchmarks for Structure Prediction Code
Presentation (PowerPoint File)
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
5:00 - 7:00 Reception and Poster Session (Hosted by IPAM)

Tuesday, April 12, 2011

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
Shawn Martin (Sandia National Laboratories)

Topology of Cyclo-Octane Energy Landscape
PDF Presentation

Wednesday, April 13, 2011

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
Venkat Venkatasubramanian (Purdue University)

Molecular Products Design: Challenges and Opportunities
PDF Presentation
11:15 - 11:30 Break
11:30 - 12:20
Rolf Backofen (Albert-Ludwigs-Universität Freiburg)

The Tedious Task of Finding Common RNA Sequence Structure Properties
PDF Presentation
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
Danail Bonchev (Virginia Commonwealth University)

Substructures and Patterns in 2-D Chemical Space
Presentation (PowerPoint File)
3:30 - 4:00 Break
4:00 - 4:50
Pierre Baldi (University of California, Irvine (UCI))

Algorithms and Data Structures for Efficiently Storing, Compressing, Retrieving, and Scoring Small Molecules in Chemical Space


Thursday, April 14, 2011

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
Tamon Stephen (Simon Fraser University)

Two pairs of boolean functions in biology
PDF Presentation
11:15 - 11:30 Break
11:30 - 12:20
Berend Rinderspacher (Army Research Laboratory)

Molecular Optimization Using Nuclear Charge Distributions

12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20
3:30 - 4:00 Break
4:00 - 4:50
Markus Meringer (Deutsche Forschungsanstalt für Luft- und Raumfahrt eV (DLR))

Generation of Molecular Graphs and Applications in Chemistry
PDF Presentation

Friday, April 15, 2011

Morning Session
8:00 - 9:00 Continental Breakfast
9:00 - 9:50
10:00 - 10:15 Break
10:15 - 11:05
11:15 - 11:30 Break
11:30 - 12:20
12:30 - 2:30 Lunch (on your own)

Afternoon Session
2:30 - 3:20 Panel Discussion